5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-2-methoxybenzoic acid
Basic information
- CAS
170287-75-9- Standard SMILES
COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C(=O)O- InChIKey
ZBNZWZYESIBBIH-UHFFFAOYSA-N- Molecular formula
- C17H17NO5S
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.08274382
Names & identifiers
- Preferred name
- 5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-2-methoxybenzoic acid
- IUPAC
- 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
Names & synonyms
5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-2-methoxybenzoic acid170287-75-9IFLab1_003902Oprea1_565858Oprea1_588230MLS001173203CHEMBL1874623DTXSID001331167HMS1423B08HMS2862I185-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acidSTK806831
Show more names
AKOS000806965SMR000539035ST50776119SR-01000239153SR-01000239153-12-methoxy-5-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)benzoic acid5-(3,4-Dihydroisoquinoline-2(1H)-sulfonyl)-2-methoxybenzoic acid5-((3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl)-2-methoxybenzoic acid
Database identifiers
- CAS
170287-75-9- PubChem CID
- 737522
- DTXSID
DTXSID001331167- ChEMBL
CHEMBL1874623
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 558
Experimental & physicochemical properties
Solubility48.4 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…